MMsINC Database Search


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MMsINC code: MMs00873075

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C25H23NO5/c1-5-30-25(28)22-15(2)26(3)23-19-9-7-6-8-18(19)21(14-20(22)23)31-24(27)16-10-12-17(29-4)13-11-16/h6-14H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.492 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.63344	SlogP: 5.40362	Reactive groups: 0

Topological Properties
Globularity: 0.051068	Sterimol/B1: 2.53177	Sterimol/B2: 3.08731	Sterimol/B3: 4.80586
Sterimol/B4: 12.3602	Sterimol/L: 18.724

Surface and Volume Properties
Accessible surface: 718.479	Positive charged surface: 445.369	Negative charged surface: 259.219	Volume: 401.5
Hydrophobic surface: 620.157	Hydrophilic surface: 98.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.